1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea

C31H38FN5O3S — CID 44819639

IUPAC1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea
SMILESCCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)cc(F)c2C)cn1
InChIInChI=1S/C31H38FN5O3S/c1-9-20-11-10-19(17-33-20)22-14-21(15-24(32)18(22)2)34-29(40)35-26-23(16-25(41-26)30(3,4)5)27(38)37-13-12-36(8)28(39)31(37,6)7/h10-11,14-17H,9,12-13H2,1-8H3,(H2,34,35,40)
InChIKeySYNCDSNNUZRFEO-UHFFFAOYSA-N
MW579.74 g/mol
LogP6.45
Rot. Bonds5

About 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea

1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea (PubChem CID 44819639) has the molecular formula C31H38FN5O3S and a molecular weight of 579.74 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea
PubChem CID44819639
Molecular FormulaC31H38FN5O3S
Molecular Weight579.74 g/mol
Exact Mass579.27
IUPAC Name1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea
SMILESCCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)cc(F)c2C)cn1
InChIInChI=1S/C31H38FN5O3S/c1-9-20-11-10-19(17-33-20)22-14-21(15-24(32)18(22)2)34-29(40)35-26-23(16-25(41-26)30(3,4)5)27(38)37-13-12-36(8)28(39)31(37,6)7/h10-11,14-17H,9,12-13H2,1-8H3,(H2,34,35,40)
InChIKeySYNCDSNNUZRFEO-UHFFFAOYSA-N
XLogP6.45
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea (CID 44819639) is 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea is CCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)cc(F)c2C)cn1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea?
The InChIKey is SYNCDSNNUZRFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O3S/c1-9-20-11-10-19(17-33-20)22-14-21(15-24(32)18(22)2)34-29(40)35-26-23(16-25(41-26)30(3,4)5)27(38)37-13-12-36(8)28(39)31(37,6)7/h10-11,14-17H,9,12-13H2,1-8H3,(H2,34,35,40).
What are the key properties of 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea has a molecular weight of 579.74 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-5-fluoro-4-methylphenyl]urea is sourced from PubChem (CID 44819639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).